Crystallography Open Database

Information card for entry 1559072

Preview

Coordinates	1559072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C560 H556 B24 Cd12 F96 N148 O20
Calculated formula	C506.12 H432.02 B16.597 Cd12 F66.388 N117.74 O19.7
Title of publication	A family of diastereomeric dodecanuclear coordination cages based on inversion of chirality of individual triangular cyclic helicate faces
Authors of publication	Argent, Stephen P.; Jackson, Fiona C.; Chan, Ho Man; Meyrick, Sam; Taylor, Christopher G. P.; Ronson, Tanya K.; Rourke, Jonathan P.; Ward, Michael D.
Journal of publication	Chemical Science
Year of publication	2020
a	26.5845 ± 0.0008 Å
b	53.3766 ± 0.001 Å
c	44.0442 ± 0.0008 Å
α	90°
β	94.842 ± 0.002°
γ	90°
Cell volume	62275 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.186
Residual factor for significantly intense reflections	0.151
Weighted residual factors for significantly intense reflections	0.3876
Weighted residual factors for all reflections included in the refinement	0.4184
Goodness-of-fit parameter for all reflections included in the refinement	1.429
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
256370 (current)	2020-09-12	cif/ Adding structures of 1559070, 1559071, 1559072 via cif-deposit CGI script.	1559072.cif